N4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine

• ChemBase编号: 847231
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(c1nc(C)c(c(n1)N(Cc1cnn(c1C)C)C)C)C
• InChI: InChI=1S/C15H24N6/c1-10-11(2)17-15(19(4)5)18-14(10)20(6)9-13-8-16-21(7)12(13)3/h8H,9H2,1-7H3
• InChIKey: IQXNGNMRXSWLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1,5-dimethylpyrazol-4-yl)methyl]-N2,N2,N4,5,6-pentamethylpyrimidine-2,4-diamine
• 别名: N~4~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N~2~,N~2~,N~4~,5,6-pentamethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88139105
• LogD (pH = 7.4): 2.2079413
• Log P: 2.5357528
• 摩尔折射率: 100.1374 cm^3
• 极化性: 31.631008 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4